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Molecule
1H-Pyrazole-4-Carboxylic Acid, 3-Methyl-, Ethyl Ester
CAS: 85290-78-4 · C7H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85290-78-4
- Molecular Formula
- C7H10N2O2
- Molecular Mass
- 154.17 g/mol
Identifiers
CAS Registry Number
85290-78-4
SMILES
CCOC(=O)c1c[nH]nc1C
InChI Key
HHYVTIKYZUMDIL-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9-5(6)2/h4H,3H2,1-2H3,(H,8,9)
Names and Synonyms
- 1H-Pyrazole-4-Carboxylic Acid, 3-Methyl-, Ethyl Ester Systematic Name
- 1H-Pyrazole-4-carboxylic acid, 3-methyl-, ethyl ester Synonym
- Pyrazole-4-carboxylic acid, 3(or 5)-methyl-, ethyl ester Synonym
- Ethyl 3-methylpyrazole-4-carboxylate Synonym
- Ethyl 3-methyl-1H-pyrazole-4-carboxylate Synonym
- 3-Methyl-1H-pyrazole-4-carboxylic acid ethyl ester Synonym
- NSC 19454 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.16899999999998 g/mol | RDKit | |
| 154.169 g/mol | RDKit | |
| 155.177 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CNN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9-5(6)2/h4H,3H2,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HHYVTIKYZUMDIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | 1H-Pyrazole-4-carboxylic acid, 3-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.980000000000004 Ų | RDKit |
| 54.98 Ų | RDKit | |
| 50.66 Ų | chempirical lib | |
| LogP | 0.89482 | RDKit |
| 0.8948 | RDKit | |
| Molar Refractivity | 39.2812 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 154.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 154.17 g/mol. Edit any field — others recompute live.
Related
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